USER MOD reduce.3.24.130724 H: found=0, std=0, add=240, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 242 hydrogens (2 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ALA N :NH3+ -143:sc= -2.82! (180deg=-6!) USER MOD Single : A 7 THR OG1 : rot -49:sc= 0.258! USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 CYS SG : rot -43:sc= -1.54! USER MOD Single : A 17 GLN : amide:sc= -0.233 K(o=-0.23,f=-1.5) USER MOD Single : A 30 ASN : amide:sc= -4.92! K(o=-4.9!,f=-0.45) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 21.478 9.411 7.067 1.00 0.00 N ATOM 2 CA ALA A 1 20.941 8.890 8.355 1.00 0.00 C ATOM 3 C ALA A 1 20.837 7.344 8.309 1.00 0.00 C ATOM 4 O ALA A 1 21.234 6.695 9.257 1.00 0.00 O ATOM 5 CB ALA A 1 19.557 9.544 8.648 1.00 0.00 C ATOM 0 H1 ALA A 1 22.104 10.220 7.254 1.00 0.00 H new ATOM 0 H2 ALA A 1 22.015 8.661 6.586 1.00 0.00 H new ATOM 0 H3 ALA A 1 20.690 9.715 6.460 1.00 0.00 H new ATOM 0 HA ALA A 1 21.622 9.151 9.165 1.00 0.00 H new ATOM 0 HB1 ALA A 1 19.166 9.161 9.591 1.00 0.00 H new ATOM 0 HB2 ALA A 1 19.673 10.626 8.716 1.00 0.00 H new ATOM 0 HB3 ALA A 1 18.863 9.303 7.843 1.00 0.00 H new ATOM 13 N PRO A 2 20.306 6.778 7.233 1.00 0.00 N ATOM 14 CA PRO A 2 20.173 5.309 7.144 1.00 0.00 C ATOM 15 C PRO A 2 21.571 4.667 7.101 1.00 0.00 C ATOM 16 O PRO A 2 22.547 5.254 7.521 1.00 0.00 O ATOM 17 CB PRO A 2 19.370 5.055 5.834 1.00 0.00 C ATOM 18 CG PRO A 2 19.015 6.454 5.233 1.00 0.00 C ATOM 19 CD PRO A 2 19.803 7.514 6.046 1.00 0.00 C ATOM 0 HA PRO A 2 19.662 4.871 8.001 1.00 0.00 H new ATOM 0 HB2 PRO A 2 19.960 4.471 5.128 1.00 0.00 H new ATOM 0 HB3 PRO A 2 18.465 4.484 6.042 1.00 0.00 H new ATOM 0 HG2 PRO A 2 19.285 6.499 4.178 1.00 0.00 H new ATOM 0 HG3 PRO A 2 17.943 6.639 5.296 1.00 0.00 H new ATOM 0 HD2 PRO A 2 20.623 7.932 5.462 1.00 0.00 H new ATOM 0 HD3 PRO A 2 19.163 8.346 6.338 1.00 0.00 H new ATOM 27 N GLY A 3 21.665 3.468 6.597 1.00 0.00 N ATOM 28 CA GLY A 3 22.992 2.791 6.527 1.00 0.00 C ATOM 29 C GLY A 3 22.828 1.419 5.874 1.00 0.00 C ATOM 30 O GLY A 3 23.411 1.136 4.846 1.00 0.00 O ATOM 0 H GLY A 3 20.882 2.927 6.231 1.00 0.00 H new ATOM 0 HA2 GLY A 3 23.692 3.398 5.953 1.00 0.00 H new ATOM 0 HA3 GLY A 3 23.410 2.682 7.528 1.00 0.00 H new ATOM 34 N ALA A 4 22.035 0.563 6.460 1.00 0.00 N ATOM 35 CA ALA A 4 21.832 -0.789 5.870 1.00 0.00 C ATOM 36 C ALA A 4 21.092 -0.652 4.538 1.00 0.00 C ATOM 37 O ALA A 4 20.502 0.369 4.248 1.00 0.00 O ATOM 38 CB ALA A 4 21.004 -1.646 6.829 1.00 0.00 C ATOM 0 H ALA A 4 21.520 0.743 7.322 1.00 0.00 H new ATOM 0 HA ALA A 4 22.799 -1.265 5.704 1.00 0.00 H new ATOM 0 HB1 ALA A 4 20.856 -2.636 6.397 1.00 0.00 H new ATOM 0 HB2 ALA A 4 21.530 -1.740 7.779 1.00 0.00 H new ATOM 0 HB3 ALA A 4 20.036 -1.174 6.995 1.00 0.00 H new ATOM 44 N LEU A 5 21.114 -1.675 3.725 1.00 0.00 N ATOM 45 CA LEU A 5 20.407 -1.603 2.410 1.00 0.00 C ATOM 46 C LEU A 5 18.884 -1.667 2.682 1.00 0.00 C ATOM 47 O LEU A 5 18.483 -2.218 3.688 1.00 0.00 O ATOM 48 CB LEU A 5 20.851 -2.808 1.540 1.00 0.00 C ATOM 49 CG LEU A 5 22.116 -2.466 0.734 1.00 0.00 C ATOM 50 CD1 LEU A 5 23.282 -2.176 1.685 1.00 0.00 C ATOM 51 CD2 LEU A 5 22.480 -3.652 -0.165 1.00 0.00 C ATOM 0 H LEU A 5 21.590 -2.557 3.913 1.00 0.00 H new ATOM 0 HA LEU A 5 20.646 -0.679 1.883 1.00 0.00 H new ATOM 0 HB2 LEU A 5 21.043 -3.671 2.178 1.00 0.00 H new ATOM 0 HB3 LEU A 5 20.046 -3.087 0.860 1.00 0.00 H new ATOM 0 HG LEU A 5 21.923 -1.583 0.124 1.00 0.00 H new ATOM 0 HD11 LEU A 5 24.173 -1.935 1.105 1.00 0.00 H new ATOM 0 HD12 LEU A 5 23.027 -1.332 2.326 1.00 0.00 H new ATOM 0 HD13 LEU A 5 23.476 -3.054 2.301 1.00 0.00 H new ATOM 0 HD21 LEU A 5 23.376 -3.413 -0.738 1.00 0.00 H new ATOM 0 HD22 LEU A 5 22.667 -4.532 0.451 1.00 0.00 H new ATOM 0 HD23 LEU A 5 21.656 -3.856 -0.849 1.00 0.00 H new ATOM 63 N PRO A 6 18.061 -1.121 1.794 1.00 0.00 N ATOM 64 CA PRO A 6 16.598 -1.163 1.999 1.00 0.00 C ATOM 65 C PRO A 6 16.141 -2.628 2.109 1.00 0.00 C ATOM 66 O PRO A 6 16.761 -3.522 1.569 1.00 0.00 O ATOM 67 CB PRO A 6 15.994 -0.459 0.750 1.00 0.00 C ATOM 68 CG PRO A 6 17.176 -0.163 -0.227 1.00 0.00 C ATOM 69 CD PRO A 6 18.491 -0.437 0.549 1.00 0.00 C ATOM 0 HA PRO A 6 16.277 -0.667 2.915 1.00 0.00 H new ATOM 0 HB2 PRO A 6 15.249 -1.095 0.272 1.00 0.00 H new ATOM 0 HB3 PRO A 6 15.489 0.464 1.035 1.00 0.00 H new ATOM 0 HG2 PRO A 6 17.112 -0.797 -1.112 1.00 0.00 H new ATOM 0 HG3 PRO A 6 17.141 0.870 -0.572 1.00 0.00 H new ATOM 0 HD2 PRO A 6 19.170 -1.062 -0.031 1.00 0.00 H new ATOM 0 HD3 PRO A 6 19.021 0.490 0.770 1.00 0.00 H new ATOM 77 N THR A 7 15.063 -2.876 2.804 1.00 0.00 N ATOM 78 CA THR A 7 14.567 -4.278 2.949 1.00 0.00 C ATOM 79 C THR A 7 13.111 -4.251 3.436 1.00 0.00 C ATOM 80 O THR A 7 12.666 -5.127 4.150 1.00 0.00 O ATOM 81 CB THR A 7 15.464 -5.027 3.960 1.00 0.00 C ATOM 82 OG1 THR A 7 16.818 -4.656 3.739 1.00 0.00 O ATOM 83 CG2 THR A 7 15.326 -6.547 3.788 1.00 0.00 C ATOM 0 H THR A 7 14.503 -2.168 3.279 1.00 0.00 H new ATOM 0 HA THR A 7 14.606 -4.795 1.990 1.00 0.00 H new ATOM 0 HB THR A 7 15.154 -4.760 4.970 1.00 0.00 H new ATOM 0 HG1 THR A 7 17.028 -4.737 2.785 1.00 0.00 H new ATOM 0 HG21 THR A 7 15.966 -7.054 4.510 1.00 0.00 H new ATOM 0 HG22 THR A 7 14.289 -6.839 3.954 1.00 0.00 H new ATOM 0 HG23 THR A 7 15.625 -6.827 2.778 1.00 0.00 H new ATOM 91 N TYR A 8 12.364 -3.246 3.058 1.00 0.00 N ATOM 92 CA TYR A 8 10.937 -3.163 3.501 1.00 0.00 C ATOM 93 C TYR A 8 10.174 -2.140 2.645 1.00 0.00 C ATOM 94 O TYR A 8 9.136 -1.642 3.033 1.00 0.00 O ATOM 95 CB TYR A 8 10.891 -2.737 4.972 1.00 0.00 C ATOM 96 CG TYR A 8 11.419 -1.316 5.114 1.00 0.00 C ATOM 97 CD1 TYR A 8 12.789 -1.066 4.964 1.00 0.00 C ATOM 98 CD2 TYR A 8 10.542 -0.254 5.387 1.00 0.00 C ATOM 99 CE1 TYR A 8 13.283 0.238 5.090 1.00 0.00 C ATOM 100 CE2 TYR A 8 11.038 1.049 5.512 1.00 0.00 C ATOM 101 CZ TYR A 8 12.407 1.295 5.363 1.00 0.00 C ATOM 102 OH TYR A 8 12.894 2.581 5.486 1.00 0.00 O ATOM 0 H TYR A 8 12.678 -2.480 2.463 1.00 0.00 H new ATOM 0 HA TYR A 8 10.468 -4.140 3.383 1.00 0.00 H new ATOM 0 HB2 TYR A 8 9.868 -2.794 5.345 1.00 0.00 H new ATOM 0 HB3 TYR A 8 11.489 -3.419 5.577 1.00 0.00 H new ATOM 0 HD1 TYR A 8 13.465 -1.880 4.751 1.00 0.00 H new ATOM 0 HD2 TYR A 8 9.485 -0.442 5.501 1.00 0.00 H new ATOM 0 HE1 TYR A 8 14.340 0.428 4.977 1.00 0.00 H new ATOM 0 HE2 TYR A 8 10.363 1.865 5.724 1.00 0.00 H new ATOM 0 HH TYR A 8 12.153 3.195 5.675 1.00 0.00 H new ATOM 112 N TRP A 9 10.684 -1.826 1.491 1.00 0.00 N ATOM 113 CA TRP A 9 10.012 -0.842 0.593 1.00 0.00 C ATOM 114 C TRP A 9 8.816 -1.492 -0.154 1.00 0.00 C ATOM 115 O TRP A 9 7.798 -0.851 -0.310 1.00 0.00 O ATOM 116 CB TRP A 9 11.069 -0.303 -0.423 1.00 0.00 C ATOM 117 CG TRP A 9 11.142 1.194 -0.375 1.00 0.00 C ATOM 118 CD1 TRP A 9 11.843 1.900 0.536 1.00 0.00 C ATOM 119 CD2 TRP A 9 10.503 2.168 -1.245 1.00 0.00 C ATOM 120 NE1 TRP A 9 11.683 3.250 0.272 1.00 0.00 N ATOM 121 CE2 TRP A 9 10.867 3.463 -0.812 1.00 0.00 C ATOM 122 CE3 TRP A 9 9.656 2.054 -2.357 1.00 0.00 C ATOM 123 CZ2 TRP A 9 10.410 4.606 -1.458 1.00 0.00 C ATOM 124 CZ3 TRP A 9 9.190 3.206 -3.012 1.00 0.00 C ATOM 125 CH2 TRP A 9 9.571 4.479 -2.559 1.00 0.00 C ATOM 0 H TRP A 9 11.552 -2.214 1.123 1.00 0.00 H new ATOM 0 HA TRP A 9 9.612 -0.020 1.187 1.00 0.00 H new ATOM 0 HB2 TRP A 9 12.047 -0.726 -0.195 1.00 0.00 H new ATOM 0 HB3 TRP A 9 10.809 -0.626 -1.431 1.00 0.00 H new ATOM 0 HD1 TRP A 9 12.432 1.481 1.339 1.00 0.00 H new ATOM 0 HE1 TRP A 9 12.118 3.995 0.816 1.00 0.00 H new ATOM 0 HE3 TRP A 9 9.361 1.077 -2.711 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 10.704 5.584 -1.107 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 8.537 3.112 -3.867 1.00 0.00 H new ATOM 0 HH2 TRP A 9 9.211 5.362 -3.067 1.00 0.00 H new ATOM 136 N PRO A 10 8.960 -2.720 -0.629 1.00 0.00 N ATOM 137 CA PRO A 10 7.870 -3.374 -1.383 1.00 0.00 C ATOM 138 C PRO A 10 6.552 -3.366 -0.588 1.00 0.00 C ATOM 139 O PRO A 10 5.507 -3.067 -1.134 1.00 0.00 O ATOM 140 CB PRO A 10 8.394 -4.811 -1.663 1.00 0.00 C ATOM 141 CG PRO A 10 9.926 -4.776 -1.389 1.00 0.00 C ATOM 142 CD PRO A 10 10.178 -3.555 -0.472 1.00 0.00 C ATOM 0 HA PRO A 10 7.631 -2.852 -2.310 1.00 0.00 H new ATOM 0 HB2 PRO A 10 7.900 -5.538 -1.018 1.00 0.00 H new ATOM 0 HB3 PRO A 10 8.189 -5.106 -2.692 1.00 0.00 H new ATOM 0 HG2 PRO A 10 10.256 -5.697 -0.909 1.00 0.00 H new ATOM 0 HG3 PRO A 10 10.485 -4.684 -2.320 1.00 0.00 H new ATOM 0 HD2 PRO A 10 10.321 -3.859 0.565 1.00 0.00 H new ATOM 0 HD3 PRO A 10 11.074 -3.011 -0.771 1.00 0.00 H new ATOM 150 N TRP A 11 6.575 -3.682 0.685 1.00 0.00 N ATOM 151 CA TRP A 11 5.298 -3.670 1.460 1.00 0.00 C ATOM 152 C TRP A 11 4.844 -2.211 1.648 1.00 0.00 C ATOM 153 O TRP A 11 3.670 -1.917 1.694 1.00 0.00 O ATOM 154 CB TRP A 11 5.507 -4.367 2.831 1.00 0.00 C ATOM 155 CG TRP A 11 6.043 -3.391 3.824 1.00 0.00 C ATOM 156 CD1 TRP A 11 7.334 -3.253 4.177 1.00 0.00 C ATOM 157 CD2 TRP A 11 5.301 -2.394 4.564 1.00 0.00 C ATOM 158 NE1 TRP A 11 7.435 -2.219 5.088 1.00 0.00 N ATOM 159 CE2 TRP A 11 6.200 -1.660 5.362 1.00 0.00 C ATOM 160 CE3 TRP A 11 3.941 -2.060 4.615 1.00 0.00 C ATOM 161 CZ2 TRP A 11 5.758 -0.622 6.184 1.00 0.00 C ATOM 162 CZ3 TRP A 11 3.498 -1.023 5.442 1.00 0.00 C ATOM 163 CH2 TRP A 11 4.404 -0.304 6.223 1.00 0.00 C ATOM 0 H TRP A 11 7.408 -3.943 1.212 1.00 0.00 H new ATOM 0 HA TRP A 11 4.525 -4.216 0.919 1.00 0.00 H new ATOM 0 HB2 TRP A 11 4.562 -4.778 3.187 1.00 0.00 H new ATOM 0 HB3 TRP A 11 6.198 -5.203 2.721 1.00 0.00 H new ATOM 0 HD1 TRP A 11 8.155 -3.851 3.809 1.00 0.00 H new ATOM 0 HE1 TRP A 11 8.311 -1.907 5.506 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.231 -2.607 4.012 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 6.463 -0.069 6.786 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 2.447 -0.777 5.477 1.00 0.00 H new ATOM 0 HH2 TRP A 11 4.055 0.498 6.857 1.00 0.00 H new ATOM 174 N LEU A 12 5.784 -1.307 1.785 1.00 0.00 N ATOM 175 CA LEU A 12 5.429 0.132 2.002 1.00 0.00 C ATOM 176 C LEU A 12 4.848 0.717 0.712 1.00 0.00 C ATOM 177 O LEU A 12 3.768 1.275 0.709 1.00 0.00 O ATOM 178 CB LEU A 12 6.703 0.898 2.414 1.00 0.00 C ATOM 179 CG LEU A 12 6.356 2.277 3.020 1.00 0.00 C ATOM 180 CD1 LEU A 12 7.631 2.893 3.620 1.00 0.00 C ATOM 181 CD2 LEU A 12 5.766 3.233 1.948 1.00 0.00 C ATOM 0 H LEU A 12 6.784 -1.504 1.756 1.00 0.00 H new ATOM 0 HA LEU A 12 4.681 0.222 2.790 1.00 0.00 H new ATOM 0 HB2 LEU A 12 7.265 0.310 3.140 1.00 0.00 H new ATOM 0 HB3 LEU A 12 7.347 1.032 1.545 1.00 0.00 H new ATOM 0 HG LEU A 12 5.602 2.138 3.795 1.00 0.00 H new ATOM 0 HD11 LEU A 12 7.397 3.867 4.050 1.00 0.00 H new ATOM 0 HD12 LEU A 12 8.021 2.237 4.398 1.00 0.00 H new ATOM 0 HD13 LEU A 12 8.380 3.013 2.837 1.00 0.00 H new ATOM 0 HD21 LEU A 12 5.533 4.194 2.406 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.494 3.379 1.150 1.00 0.00 H new ATOM 0 HD23 LEU A 12 4.856 2.798 1.534 1.00 0.00 H new ATOM 193 N CYS A 13 5.530 0.575 -0.396 1.00 0.00 N ATOM 194 CA CYS A 13 4.979 1.116 -1.676 1.00 0.00 C ATOM 195 C CYS A 13 3.575 0.546 -1.877 1.00 0.00 C ATOM 196 O CYS A 13 2.651 1.241 -2.253 1.00 0.00 O ATOM 197 CB CYS A 13 5.880 0.713 -2.849 1.00 0.00 C ATOM 198 SG CYS A 13 5.785 -1.075 -3.115 1.00 0.00 S ATOM 0 H CYS A 13 6.436 0.112 -0.471 1.00 0.00 H new ATOM 0 HA CYS A 13 4.938 2.204 -1.632 1.00 0.00 H new ATOM 0 HB2 CYS A 13 5.573 1.240 -3.752 1.00 0.00 H new ATOM 0 HB3 CYS A 13 6.910 1.005 -2.644 1.00 0.00 H new ATOM 0 HG CYS A 13 5.832 -1.687 -1.969 1.00 0.00 H new ATOM 204 N ALA A 14 3.411 -0.717 -1.597 1.00 0.00 N ATOM 205 CA ALA A 14 2.071 -1.340 -1.734 1.00 0.00 C ATOM 206 C ALA A 14 1.151 -0.739 -0.671 1.00 0.00 C ATOM 207 O ALA A 14 -0.002 -0.479 -0.913 1.00 0.00 O ATOM 208 CB ALA A 14 2.185 -2.852 -1.519 1.00 0.00 C ATOM 0 H ALA A 14 4.150 -1.343 -1.279 1.00 0.00 H new ATOM 0 HA ALA A 14 1.668 -1.153 -2.729 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.201 -3.309 -1.620 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.860 -3.275 -2.263 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.576 -3.049 -0.521 1.00 0.00 H new ATOM 214 N ALA A 15 1.660 -0.514 0.507 1.00 0.00 N ATOM 215 CA ALA A 15 0.820 0.073 1.589 1.00 0.00 C ATOM 216 C ALA A 15 0.276 1.430 1.133 1.00 0.00 C ATOM 217 O ALA A 15 -0.780 1.861 1.551 1.00 0.00 O ATOM 218 CB ALA A 15 1.670 0.256 2.853 1.00 0.00 C ATOM 0 H ALA A 15 2.626 -0.712 0.769 1.00 0.00 H new ATOM 0 HA ALA A 15 -0.013 -0.595 1.807 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.056 0.685 3.645 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.055 -0.711 3.176 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.504 0.924 2.637 1.00 0.00 H new ATOM 224 N ALA A 16 1.001 2.108 0.287 1.00 0.00 N ATOM 225 CA ALA A 16 0.545 3.446 -0.195 1.00 0.00 C ATOM 226 C ALA A 16 -0.655 3.290 -1.134 1.00 0.00 C ATOM 227 O ALA A 16 -1.690 3.893 -0.932 1.00 0.00 O ATOM 228 CB ALA A 16 1.692 4.128 -0.945 1.00 0.00 C ATOM 0 H ALA A 16 1.893 1.793 -0.094 1.00 0.00 H new ATOM 0 HA ALA A 16 0.248 4.052 0.661 1.00 0.00 H new ATOM 0 HB1 ALA A 16 1.365 5.105 -1.299 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.543 4.251 -0.275 1.00 0.00 H new ATOM 0 HB3 ALA A 16 1.987 3.514 -1.796 1.00 0.00 H new ATOM 234 N GLN A 17 -0.528 2.495 -2.163 1.00 0.00 N ATOM 235 CA GLN A 17 -1.671 2.317 -3.110 1.00 0.00 C ATOM 236 C GLN A 17 -2.786 1.538 -2.412 1.00 0.00 C ATOM 237 O GLN A 17 -3.944 1.894 -2.480 1.00 0.00 O ATOM 238 CB GLN A 17 -1.203 1.547 -4.358 1.00 0.00 C ATOM 239 CG GLN A 17 0.082 2.173 -4.921 1.00 0.00 C ATOM 240 CD GLN A 17 -0.148 3.652 -5.236 1.00 0.00 C ATOM 241 OE1 GLN A 17 -1.250 4.056 -5.550 1.00 0.00 O ATOM 242 NE2 GLN A 17 0.856 4.483 -5.166 1.00 0.00 N ATOM 0 H GLN A 17 0.312 1.963 -2.389 1.00 0.00 H new ATOM 0 HA GLN A 17 -2.043 3.295 -3.416 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -1.025 0.502 -4.103 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -1.985 1.561 -5.117 1.00 0.00 H new ATOM 0 HG2 GLN A 17 0.893 2.069 -4.200 1.00 0.00 H new ATOM 0 HG3 GLN A 17 0.388 1.644 -5.824 1.00 0.00 H new ATOM 0 HE21 GLN A 17 1.781 4.144 -4.902 1.00 0.00 H new ATOM 0 HE22 GLN A 17 0.715 5.471 -5.375 1.00 0.00 H new ATOM 251 N VAL A 18 -2.440 0.482 -1.730 1.00 0.00 N ATOM 252 CA VAL A 18 -3.465 -0.326 -1.008 1.00 0.00 C ATOM 253 C VAL A 18 -4.262 0.604 -0.083 1.00 0.00 C ATOM 254 O VAL A 18 -5.431 0.388 0.175 1.00 0.00 O ATOM 255 CB VAL A 18 -2.751 -1.430 -0.197 1.00 0.00 C ATOM 256 CG1 VAL A 18 -3.742 -2.132 0.749 1.00 0.00 C ATOM 257 CG2 VAL A 18 -2.151 -2.464 -1.167 1.00 0.00 C ATOM 0 H VAL A 18 -1.483 0.140 -1.641 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.152 -0.798 -1.710 1.00 0.00 H new ATOM 0 HB VAL A 18 -1.961 -0.974 0.399 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -3.221 -2.907 1.312 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -4.164 -1.403 1.440 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.544 -2.585 0.165 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -1.646 -3.245 -0.599 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -2.947 -2.907 -1.765 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -1.434 -1.973 -1.825 1.00 0.00 H new ATOM 267 N ALA A 19 -3.641 1.644 0.407 1.00 0.00 N ATOM 268 CA ALA A 19 -4.360 2.596 1.299 1.00 0.00 C ATOM 269 C ALA A 19 -5.343 3.420 0.463 1.00 0.00 C ATOM 270 O ALA A 19 -6.423 3.754 0.909 1.00 0.00 O ATOM 271 CB ALA A 19 -3.351 3.530 1.969 1.00 0.00 C ATOM 0 H ALA A 19 -2.664 1.875 0.227 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.903 2.043 2.066 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.877 4.226 2.622 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.647 2.942 2.558 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.809 4.088 1.205 1.00 0.00 H new ATOM 277 N ALA A 20 -4.976 3.753 -0.749 1.00 0.00 N ATOM 278 CA ALA A 20 -5.889 4.558 -1.615 1.00 0.00 C ATOM 279 C ALA A 20 -7.024 3.672 -2.133 1.00 0.00 C ATOM 280 O ALA A 20 -8.187 4.010 -2.025 1.00 0.00 O ATOM 281 CB ALA A 20 -5.100 5.115 -2.802 1.00 0.00 C ATOM 0 H ALA A 20 -4.084 3.502 -1.176 1.00 0.00 H new ATOM 0 HA ALA A 20 -6.308 5.379 -1.033 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -5.763 5.703 -3.436 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -4.292 5.748 -2.437 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -4.682 4.291 -3.380 1.00 0.00 H new ATOM 287 N LEU A 21 -6.696 2.544 -2.699 1.00 0.00 N ATOM 288 CA LEU A 21 -7.754 1.638 -3.231 1.00 0.00 C ATOM 289 C LEU A 21 -8.645 1.169 -2.078 1.00 0.00 C ATOM 290 O LEU A 21 -9.849 1.257 -2.143 1.00 0.00 O ATOM 291 CB LEU A 21 -7.081 0.434 -3.915 1.00 0.00 C ATOM 292 CG LEU A 21 -8.116 -0.634 -4.333 1.00 0.00 C ATOM 293 CD1 LEU A 21 -9.239 -0.005 -5.180 1.00 0.00 C ATOM 294 CD2 LEU A 21 -7.401 -1.723 -5.147 1.00 0.00 C ATOM 0 H LEU A 21 -5.740 2.209 -2.817 1.00 0.00 H new ATOM 0 HA LEU A 21 -8.372 2.164 -3.959 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -6.533 0.774 -4.794 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -6.353 -0.010 -3.237 1.00 0.00 H new ATOM 0 HG LEU A 21 -8.565 -1.066 -3.439 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -9.956 -0.775 -5.463 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -9.745 0.766 -4.599 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -8.811 0.440 -6.078 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -8.121 -2.484 -5.448 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -6.951 -1.278 -6.034 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -6.623 -2.182 -4.537 1.00 0.00 H new ATOM 306 N ALA A 22 -8.064 0.666 -1.023 1.00 0.00 N ATOM 307 CA ALA A 22 -8.885 0.190 0.129 1.00 0.00 C ATOM 308 C ALA A 22 -9.818 1.308 0.608 1.00 0.00 C ATOM 309 O ALA A 22 -10.930 1.061 1.025 1.00 0.00 O ATOM 310 CB ALA A 22 -7.959 -0.225 1.274 1.00 0.00 C ATOM 0 H ALA A 22 -7.056 0.564 -0.908 1.00 0.00 H new ATOM 0 HA ALA A 22 -9.485 -0.663 -0.188 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -8.556 -0.573 2.117 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -7.302 -1.028 0.938 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -7.358 0.630 1.584 1.00 0.00 H new ATOM 316 N ALA A 23 -9.373 2.534 0.556 1.00 0.00 N ATOM 317 CA ALA A 23 -10.236 3.663 1.014 1.00 0.00 C ATOM 318 C ALA A 23 -11.462 3.781 0.104 1.00 0.00 C ATOM 319 O ALA A 23 -12.585 3.837 0.562 1.00 0.00 O ATOM 320 CB ALA A 23 -9.436 4.966 0.963 1.00 0.00 C ATOM 0 H ALA A 23 -8.450 2.804 0.217 1.00 0.00 H new ATOM 0 HA ALA A 23 -10.565 3.474 2.036 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -10.064 5.792 1.297 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -8.566 4.885 1.615 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -9.107 5.151 -0.059 1.00 0.00 H new ATOM 326 N TRP A 24 -11.253 3.819 -1.181 1.00 0.00 N ATOM 327 CA TRP A 24 -12.393 3.932 -2.126 1.00 0.00 C ATOM 328 C TRP A 24 -13.232 2.654 -2.054 1.00 0.00 C ATOM 329 O TRP A 24 -14.428 2.682 -1.838 1.00 0.00 O ATOM 330 CB TRP A 24 -11.829 4.100 -3.537 1.00 0.00 C ATOM 331 CG TRP A 24 -12.949 4.268 -4.499 1.00 0.00 C ATOM 332 CD1 TRP A 24 -13.485 5.443 -4.835 1.00 0.00 C ATOM 333 CD2 TRP A 24 -13.674 3.257 -5.237 1.00 0.00 C ATOM 334 NE1 TRP A 24 -14.500 5.233 -5.753 1.00 0.00 N ATOM 335 CE2 TRP A 24 -14.656 3.890 -6.030 1.00 0.00 C ATOM 336 CE3 TRP A 24 -13.570 1.868 -5.289 1.00 0.00 C ATOM 337 CZ2 TRP A 24 -15.509 3.159 -6.855 1.00 0.00 C ATOM 338 CZ3 TRP A 24 -14.425 1.119 -6.114 1.00 0.00 C ATOM 339 CH2 TRP A 24 -15.394 1.766 -6.899 1.00 0.00 C ATOM 0 H TRP A 24 -10.333 3.776 -1.619 1.00 0.00 H new ATOM 0 HA TRP A 24 -13.020 4.786 -1.871 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -11.169 4.966 -3.576 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -11.230 3.230 -3.807 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -13.176 6.404 -4.452 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -15.061 5.976 -6.171 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -12.826 1.364 -4.690 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -16.252 3.664 -7.455 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -14.337 0.043 -6.145 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -16.049 1.189 -7.535 1.00 0.00 H new ATOM 350 N LEU A 25 -12.593 1.540 -2.234 1.00 0.00 N ATOM 351 CA LEU A 25 -13.288 0.223 -2.187 1.00 0.00 C ATOM 352 C LEU A 25 -14.072 0.093 -0.878 1.00 0.00 C ATOM 353 O LEU A 25 -15.139 -0.489 -0.842 1.00 0.00 O ATOM 354 CB LEU A 25 -12.223 -0.879 -2.285 1.00 0.00 C ATOM 355 CG LEU A 25 -12.854 -2.302 -2.105 1.00 0.00 C ATOM 356 CD1 LEU A 25 -12.228 -3.292 -3.101 1.00 0.00 C ATOM 357 CD2 LEU A 25 -12.605 -2.835 -0.679 1.00 0.00 C ATOM 0 H LEU A 25 -11.591 1.481 -2.417 1.00 0.00 H new ATOM 0 HA LEU A 25 -13.993 0.134 -3.013 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -11.724 -0.820 -3.253 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -11.460 -0.719 -1.523 1.00 0.00 H new ATOM 0 HG LEU A 25 -13.926 -2.212 -2.283 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -12.675 -4.277 -2.965 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -12.410 -2.948 -4.119 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -11.154 -3.354 -2.926 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -13.052 -3.824 -0.577 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -11.532 -2.901 -0.497 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -13.055 -2.157 0.046 1.00 0.00 H new ATOM 369 N LEU A 26 -13.564 0.637 0.193 1.00 0.00 N ATOM 370 CA LEU A 26 -14.296 0.550 1.489 1.00 0.00 C ATOM 371 C LEU A 26 -15.656 1.234 1.324 1.00 0.00 C ATOM 372 O LEU A 26 -16.598 0.954 2.037 1.00 0.00 O ATOM 373 CB LEU A 26 -13.472 1.249 2.583 1.00 0.00 C ATOM 374 CG LEU A 26 -14.254 1.338 3.912 1.00 0.00 C ATOM 375 CD1 LEU A 26 -14.725 -0.060 4.364 1.00 0.00 C ATOM 376 CD2 LEU A 26 -13.333 1.942 4.982 1.00 0.00 C ATOM 0 H LEU A 26 -12.676 1.137 0.228 1.00 0.00 H new ATOM 0 HA LEU A 26 -14.446 -0.490 1.777 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -12.542 0.704 2.743 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -13.201 2.251 2.251 1.00 0.00 H new ATOM 0 HG LEU A 26 -15.134 1.965 3.770 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -15.273 0.026 5.302 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -15.375 -0.489 3.602 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -13.859 -0.707 4.508 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -13.871 2.012 5.928 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -12.457 1.306 5.109 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -13.017 2.937 4.670 1.00 0.00 H new ATOM 388 N GLY A 27 -15.761 2.132 0.379 1.00 0.00 N ATOM 389 CA GLY A 27 -17.054 2.844 0.151 1.00 0.00 C ATOM 390 C GLY A 27 -18.018 1.920 -0.595 1.00 0.00 C ATOM 391 O GLY A 27 -18.870 2.367 -1.338 1.00 0.00 O ATOM 0 H GLY A 27 -15.003 2.404 -0.247 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -17.488 3.147 1.104 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -16.884 3.753 -0.426 1.00 0.00 H new ATOM 395 N ARG A 28 -17.889 0.631 -0.401 1.00 0.00 N ATOM 396 CA ARG A 28 -18.790 -0.348 -1.090 1.00 0.00 C ATOM 397 C ARG A 28 -19.088 -1.518 -0.148 1.00 0.00 C ATOM 398 O ARG A 28 -19.734 -1.363 0.868 1.00 0.00 O ATOM 399 CB ARG A 28 -18.100 -0.878 -2.358 1.00 0.00 C ATOM 400 CG ARG A 28 -17.930 0.248 -3.392 1.00 0.00 C ATOM 401 CD ARG A 28 -17.575 -0.356 -4.767 1.00 0.00 C ATOM 402 NE ARG A 28 -16.678 -1.539 -4.579 1.00 0.00 N ATOM 403 CZ ARG A 28 -16.121 -2.134 -5.611 1.00 0.00 C ATOM 404 NH1 ARG A 28 -16.359 -1.726 -6.832 1.00 0.00 N ATOM 405 NH2 ARG A 28 -15.329 -3.159 -5.423 1.00 0.00 N ATOM 0 H ARG A 28 -17.191 0.210 0.212 1.00 0.00 H new ATOM 0 HA ARG A 28 -19.722 0.148 -1.363 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -17.126 -1.294 -2.102 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -18.689 -1.688 -2.788 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -18.850 0.829 -3.466 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -17.145 0.933 -3.072 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -18.484 -0.655 -5.290 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -17.082 0.392 -5.388 1.00 0.00 H new ATOM 0 HE ARG A 28 -16.496 -1.888 -3.638 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -16.984 -0.936 -6.993 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -15.919 -2.198 -7.622 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -15.145 -3.495 -4.478 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -14.896 -3.622 -6.222 1.00 0.00 H new ATOM 419 N ARG A 29 -18.628 -2.686 -0.495 1.00 0.00 N ATOM 420 CA ARG A 29 -18.873 -3.887 0.347 1.00 0.00 C ATOM 421 C ARG A 29 -20.381 -4.094 0.495 1.00 0.00 C ATOM 422 O ARG A 29 -20.872 -4.442 1.551 1.00 0.00 O ATOM 423 CB ARG A 29 -18.221 -3.707 1.725 1.00 0.00 C ATOM 424 CG ARG A 29 -16.790 -3.174 1.556 1.00 0.00 C ATOM 425 CD ARG A 29 -15.955 -4.122 0.668 1.00 0.00 C ATOM 426 NE ARG A 29 -16.247 -3.853 -0.776 1.00 0.00 N ATOM 427 CZ ARG A 29 -15.695 -4.577 -1.720 1.00 0.00 C ATOM 428 NH1 ARG A 29 -14.863 -5.546 -1.430 1.00 0.00 N ATOM 429 NH2 ARG A 29 -15.975 -4.324 -2.969 1.00 0.00 N ATOM 0 H ARG A 29 -18.084 -2.861 -1.340 1.00 0.00 H new ATOM 0 HA ARG A 29 -18.433 -4.764 -0.128 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -18.808 -3.015 2.328 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -18.204 -4.658 2.257 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -16.817 -2.180 1.110 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -16.317 -3.072 2.533 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -14.893 -3.979 0.866 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -16.188 -5.159 0.908 1.00 0.00 H new ATOM 0 HE ARG A 29 -16.883 -3.097 -1.029 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -14.635 -5.748 -0.457 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -14.443 -6.099 -2.178 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -16.618 -3.568 -3.204 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -15.550 -4.882 -3.710 1.00 0.00 H new ATOM 443 N ASN A 30 -21.116 -3.882 -0.566 1.00 0.00 N ATOM 444 CA ASN A 30 -22.603 -4.062 -0.523 1.00 0.00 C ATOM 445 C ASN A 30 -23.083 -4.564 -1.886 1.00 0.00 C ATOM 446 O ASN A 30 -24.261 -4.555 -2.186 1.00 0.00 O ATOM 447 CB ASN A 30 -23.272 -2.720 -0.194 1.00 0.00 C ATOM 448 CG ASN A 30 -23.000 -1.706 -1.311 1.00 0.00 C ATOM 449 OD1 ASN A 30 -23.878 -0.959 -1.694 1.00 0.00 O ATOM 450 ND2 ASN A 30 -21.813 -1.647 -1.852 1.00 0.00 N ATOM 0 H ASN A 30 -20.748 -3.589 -1.471 1.00 0.00 H new ATOM 0 HA ASN A 30 -22.868 -4.788 0.246 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -24.346 -2.860 -0.074 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -22.892 -2.339 0.754 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -21.624 -0.974 -2.595 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -21.075 -2.274 -1.531 1.00 0.00 H new ATOM 457 N LEU A 31 -22.173 -5.003 -2.714 1.00 0.00 N ATOM 458 CA LEU A 31 -22.564 -5.510 -4.059 1.00 0.00 C ATOM 459 C LEU A 31 -23.310 -6.838 -3.904 1.00 0.00 C ATOM 460 O LEU A 31 -23.390 -7.385 -2.822 1.00 0.00 O ATOM 461 CB LEU A 31 -21.304 -5.725 -4.911 1.00 0.00 C ATOM 462 CG LEU A 31 -20.413 -4.470 -4.885 1.00 0.00 C ATOM 463 CD1 LEU A 31 -19.155 -4.737 -5.720 1.00 0.00 C ATOM 464 CD2 LEU A 31 -21.172 -3.256 -5.464 1.00 0.00 C ATOM 0 H LEU A 31 -21.173 -5.032 -2.515 1.00 0.00 H new ATOM 0 HA LEU A 31 -23.213 -4.784 -4.549 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -20.746 -6.582 -4.535 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -21.588 -5.955 -5.938 1.00 0.00 H new ATOM 0 HG LEU A 31 -20.138 -4.246 -3.854 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -18.516 -3.854 -5.708 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -18.612 -5.583 -5.299 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -19.441 -4.964 -6.747 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -20.527 -2.378 -5.438 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -21.460 -3.464 -6.494 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -22.066 -3.068 -4.869 1.00 0.00 H new HETATM 476 N NH2 A 32 -23.867 -7.383 -4.950 1.00 0.00 N TER 479 NH2 A 32